CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112285_p0 (13453)

Formula C₂₅H₂₆N₂O₃S

MW 434.55

InChIKey CMWBLLNCCOJNKD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.87

logP 5.6422

PSA 59.92

MR 124.27

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.78869

PM7_Total_Energy_ev -4854.89857

PM7_Electronic_Energy_ev -46188.43363

PM7_Dipole_Debye 6.54487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.258

PM7_LUMO_Energy_ev -0.652

PM7_COSMO_Area_square_ang 387.03

PM7_COSMO_Volue_cubic_ang 547.12

PM7_Electron_Affinity_ev 0.652

PM7_Ionization_Energy_ev 8.258

PM7_Energy_Gap_ev 7.606

PM7_Global_Hardness_ev 3.803

PM7_Global_Softness_ev 0.2629503023928478

PM7_Chemical_Potential_ev -4.455

PM7_Electronigativity_ev 4.455

PM7_Back_Donation_Energy_ev -0.95075

PM7_Electrophilicity_ev 2.6093906126742046

OPENEYE_Name 2-[1-(benzenesulfonyl)-5-methoxy-indol-3-yl]-~{N}-benzyl-~{N}-methyl-ethanamine

SMILES c1ccc(cc1)CN(C)CCc2cn(c3c2cc(cc3)OC)S(=O)(=O)c4ccccc4

Canonical_SMILES COc1ccc2c(c1)c(CCN(Cc1ccccc1)C)cn2S(=O)(=O)c1ccccc1

InChI 1/C25H26N2O3S/c1-26(18-20-9-5-3-6-10-20)16-15-21-19-27(25-14-13-22(30-2)17-24(21)25)31(28,29)23-11-7-4-8-12-23/h3-14,17,19H,15-16,18H2,1-2H3

InChI_3D 1S/C25H26N2O3S/c1-26(18-20-9-5-3-6-10-20)16-15-21-19-27(25-14-13-22(30-2)17-24(21)25)31(28,29)23-11-7-4-8-12-23/h3-14,17,19H,15-16,18H2,1-2H3

AuxInfo 1/0/N:21,22,1,2,3,4,5,6,7,8,11,12,10,9,23,25,13,24,14,16,17,19,20,15,18,27,26,28,29,30,31/E:(5,6)(7,8)(9,10)(11,12)(28,29)/CRV:31.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;d9;s5;d6;;;s13;d7s8;d14s15;s9d15;s10d13;d11s12;;;s17;s16;s23;s14s18;s21s24s25;;;s19s22;s20s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;/rC:7.5434,-3.9997,0;3.933,5.131,0;7.2372,-3.0477,0;6.8764,-4.7448,0;4.6044,4.3898,0;2.9543,4.9259,0;6.254,-2.8387,0;5.8932,-4.5357,0;.868,1.5138,0;0,1.0058,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;5.577,-3.5816,0;2.6938,-.3125,0;1.736,1.0058,0;;3.3118,3.219,0;2.9515,-3.9088,0;-.8639,-1.5013,0;3.0028,-1.2636,0;4.5988,-3.3737,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;3.9539,1.959,0;2.0517,2.577,0;-.8653,-.5013,0;3.0028,2.268,0;8.0325,-4.1037,0;4.0875,5.6066,0;7.5723,-2.6767,0;7.0316,-5.2201,0;5.0933,4.4945,0;2.6202,5.298,0;6.1009,-2.3627,0;5.5597,-4.9083,0;.868,2.0138,0;-.4337,1.2545,0;4.6294,3.0632,0;2.1543,3.8674,0;.8677,-.9978,0;3.7858,.5023,0;2.58,-3.5742,0;3.3231,-4.2434,0;2.617,-4.2804,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.7028,-2.8846,0;4.4949,-3.8627,0;2.8362,-2.3691,0;3.7873,-2.0602,0;

Duplicates CHEMBL112285_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112285_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112285_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112285_p0.sdf

Formula	C₂₅H₂₆N₂O₃S
MW	434.55
InChIKey	CMWBLLNCCOJNKD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.87
logP	5.6422
PSA	59.92
MR	124.27
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.78869
PM7_Total_Energy_ev	-4854.89857
PM7_Electronic_Energy_ev	-46188.43363
PM7_Dipole_Debye	6.54487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.258
PM7_LUMO_Energy_ev	-0.652
PM7_COSMO_Area_square_ang	387.03
PM7_COSMO_Volue_cubic_ang	547.12
PM7_Electron_Affinity_ev	0.652
PM7_Ionization_Energy_ev	8.258
PM7_Energy_Gap_ev	7.606
PM7_Global_Hardness_ev	3.803
PM7_Global_Softness_ev	0.2629503023928478
PM7_Chemical_Potential_ev	-4.455
PM7_Electronigativity_ev	4.455
PM7_Back_Donation_Energy_ev	-0.95075
PM7_Electrophilicity_ev	2.6093906126742046
OPENEYE_Name	2-[1-(benzenesulfonyl)-5-methoxy-indol-3-yl]-~{N}-benzyl-~{N}-methyl-ethanamine
SMILES	c1ccc(cc1)CN(C)CCc2cn(c3c2cc(cc3)OC)S(=O)(=O)c4ccccc4
Canonical_SMILES	COc1ccc2c(c1)c(CCN(Cc1ccccc1)C)cn2S(=O)(=O)c1ccccc1
InChI	1/C25H26N2O3S/c1-26(18-20-9-5-3-6-10-20)16-15-21-19-27(25-14-13-22(30-2)17-24(21)25)31(28,29)23-11-7-4-8-12-23/h3-14,17,19H,15-16,18H2,1-2H3
InChI_3D	1S/C25H26N2O3S/c1-26(18-20-9-5-3-6-10-20)16-15-21-19-27(25-14-13-22(30-2)17-24(21)25)31(28,29)23-11-7-4-8-12-23/h3-14,17,19H,15-16,18H2,1-2H3
AuxInfo	1/0/N:21,22,1,2,3,4,5,6,7,8,11,12,10,9,23,25,13,24,14,16,17,19,20,15,18,27,26,28,29,30,31/E:(5,6)(7,8)(9,10)(11,12)(28,29)/CRV:31.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;d9;s5;d6;;;s13;d7s8;d14s15;s9d15;s10d13;d11s12;;;s17;s16;s23;s14s18;s21s24s25;;;s19s22;s20s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;/rC:7.5434,-3.9997,0;3.933,5.131,0;7.2372,-3.0477,0;6.8764,-4.7448,0;4.6044,4.3898,0;2.9543,4.9259,0;6.254,-2.8387,0;5.8932,-4.5357,0;.868,1.5138,0;0,1.0058,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;5.577,-3.5816,0;2.6938,-.3125,0;1.736,1.0058,0;;3.3118,3.219,0;2.9515,-3.9088,0;-.8639,-1.5013,0;3.0028,-1.2636,0;4.5988,-3.3737,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;3.9539,1.959,0;2.0517,2.577,0;-.8653,-.5013,0;3.0028,2.268,0;8.0325,-4.1037,0;4.0875,5.6066,0;7.5723,-2.6767,0;7.0316,-5.2201,0;5.0933,4.4945,0;2.6202,5.298,0;6.1009,-2.3627,0;5.5597,-4.9083,0;.868,2.0138,0;-.4337,1.2545,0;4.6294,3.0632,0;2.1543,3.8674,0;.8677,-.9978,0;3.7858,.5023,0;2.58,-3.5742,0;3.3231,-4.2434,0;2.617,-4.2804,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.7028,-2.8846,0;4.4949,-3.8627,0;2.8362,-2.3691,0;3.7873,-2.0602,0;
Duplicates	CHEMBL112285_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112285_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112285_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112285_p0.sdf